N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline

C20H25NO3 — CID 154621335

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline
SMILESCOc1ccc(N(Cc2ccc3c(c2)OCO3)CC(C)(C)C)cc1
InChIInChI=1S/C20H25NO3/c1-20(2,3)13-21(16-6-8-17(22-4)9-7-16)12-15-5-10-18-19(11-15)24-14-23-18/h5-11H,12-14H2,1-4H3
InChIKeyJGLQBLBSONJLKJ-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.48
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline

N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline (PubChem CID 154621335) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline
PubChem CID154621335
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline
SMILESCOc1ccc(N(Cc2ccc3c(c2)OCO3)CC(C)(C)C)cc1
InChIInChI=1S/C20H25NO3/c1-20(2,3)13-21(16-6-8-17(22-4)9-7-16)12-15-5-10-18-19(11-15)24-14-23-18/h5-11H,12-14H2,1-4H3
InChIKeyJGLQBLBSONJLKJ-UHFFFAOYSA-N
XLogP4.48
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide
CID 42724442
N-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 5260694
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 42724435
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
N-(2,2-dimethylpropyl)-4-methoxy-N-[(2-methoxyphenyl)methyl]aniline
CID 154621158
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
1-[1,3-benzodioxol-5-ylmethyl-[(6-methoxynaphthalen-2-yl)methyl]amino]propan-2-ol
CID 46962137
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 110753670
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116222
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116226

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline (CID 154621335) is N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline is COc1ccc(N(Cc2ccc3c(c2)OCO3)CC(C)(C)C)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline?
The InChIKey is JGLQBLBSONJLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-20(2,3)13-21(16-6-8-17(22-4)9-7-16)12-15-5-10-18-19(11-15)24-14-23-18/h5-11H,12-14H2,1-4H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline?
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline has a molecular weight of 327.42 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline is sourced from PubChem (CID 154621335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).